5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide

C18H20INO2S — CID 146089586

IUPAC5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide
SMILESCc1ccc(C2OCCCC2CNC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C18H20INO2S/c1-12-4-6-13(7-5-12)17-14(3-2-8-22-17)10-20-18(21)15-9-16(19)23-11-15/h4-7,9,11,14,17H,2-3,8,10H2,1H3,(H,20,21)
InChIKeyUIVNQDOMSDLRSS-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.56
Rot. Bonds4

About 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide

5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 146089586) has the molecular formula C18H20INO2S and a molecular weight of 441.33 g/mol. Its IUPAC name is 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide
PubChem CID146089586
Molecular FormulaC18H20INO2S
Molecular Weight441.33 g/mol
Exact Mass441.03
IUPAC Name5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide
SMILESCc1ccc(C2OCCCC2CNC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C18H20INO2S/c1-12-4-6-13(7-5-12)17-14(3-2-8-22-17)10-20-18(21)15-9-16(19)23-11-15/h4-7,9,11,14,17H,2-3,8,10H2,1H3,(H,20,21)
InChIKeyUIVNQDOMSDLRSS-UHFFFAOYSA-N
XLogP4.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136528888
1-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-oxopyridine-4-carboxamide
CID 71993216
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
CID 122065691
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 119794651
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
N-(cyclopentylmethyl)-5-iodothiophene-3-carboxamide
CID 78948345
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119794606
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111619486
5-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 154839354

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide (CID 146089586) is 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide is Cc1ccc(C2OCCCC2CNC(=O)c2csc(I)c2)cc1.
What is the InChIKey of 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is UIVNQDOMSDLRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO2S/c1-12-4-6-13(7-5-12)17-14(3-2-8-22-17)10-20-18(21)15-9-16(19)23-11-15/h4-7,9,11,14,17H,2-3,8,10H2,1H3,(H,20,21).
What are the key properties of 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide?
5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 146089586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).